CID 34427

7-nitro-8-quinolyl o-anisate

Structural Information

Molecular Formula
C17H12N2O5
SMILES
COC1=CC=CC=C1C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O5/c1-23-14-7-3-2-6-12(14)17(20)24-16-13(19(21)22)9-8-11-5-4-10-18-15(11)16/h2-10H,1H3
InChIKey
ODOTVCYQNVAHLJ-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.07462 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08190 171.2
[M+Na]+ 347.06384 177.9
[M-H]- 323.06734 177.7
[M+NH4]+ 342.10844 183.4
[M+K]+ 363.03778 170.8
[M+H-H2O]+ 307.07188 166.1
[M+HCOO]- 369.07282 193.5
[M+CH3COO]- 383.08847 201.9
[M+Na-2H]- 345.04929 179.1
[M]+ 324.07407 172.9
[M]- 324.07517 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.